1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one

C16H24O2 — CID 103435068

IUPAC1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one
SMILESCCCCCCC(=O)c1ccc(C)c(C)c1OC
InChIInChI=1S/C16H24O2/c1-5-6-7-8-9-15(17)14-11-10-12(2)13(3)16(14)18-4/h10-11H,5-9H2,1-4H3
InChIKeyQLYBXABSCKZLFZ-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.47
Rot. Bonds7

About 1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one

1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one (PubChem CID 103435068) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one.

Molecular Properties

Compound Name1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one
PubChem CID103435068
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one
SMILESCCCCCCC(=O)c1ccc(C)c(C)c1OC
InChIInChI=1S/C16H24O2/c1-5-6-7-8-9-15(17)14-11-10-12(2)13(3)16(14)18-4/h10-11H,5-9H2,1-4H3
InChIKeyQLYBXABSCKZLFZ-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-3,4-dimethylphenyl)-4-phenylbutan-1-one
CID 103434986
1-(2-methoxy-3,4-dimethylphenyl)-2-propoxyethanone
CID 103432888
1-(2,3-dimethylphenyl)nonan-1-one
CID 112698774
6-amino-4-ethyl-1-(2-methoxy-3,4-dimethylphenyl)hexan-1-one
CID 103434856
1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103433078
1-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methoxyphenyl)undecan-1-one
CID 63411736
1-(1,4,5,8-tetramethoxynaphthalen-2-yl)decan-1-one
CID 10834959
1-(5-bromo-2-methylphenyl)decan-1-one
CID 114966443
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one?
The IUPAC name of 1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one (CID 103435068) is 1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one.
What is the SMILES notation for 1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one?
The canonical SMILES for 1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one is CCCCCCC(=O)c1ccc(C)c(C)c1OC.
What is the InChIKey of 1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one?
The InChIKey is QLYBXABSCKZLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-6-7-8-9-15(17)14-11-10-12(2)13(3)16(14)18-4/h10-11H,5-9H2,1-4H3.
What are the key properties of 1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one?
1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one has a molecular weight of 248.37 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one is sourced from PubChem (CID 103435068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).